8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C30H32F2N6O3 — CID 44514464

IUPAC8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)C(C)(C)C4)cn3)c3nccnc23)c1F
InChIInChI=1S/C30H32F2N6O3/c1-30(2)17-38(13-12-37(30)3)16-18-6-9-23(35-15-18)36-29(39)20-8-7-19(27-28(20)34-11-10-33-27)24-25(31)21(40-4)14-22(41-5)26(24)32/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,35,36,39)
InChIKeyPSUJAHFUPIBHJH-UHFFFAOYSA-N
MW562.62 g/mol
LogP4.77
Rot. Bonds7

About 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 44514464) has the molecular formula C30H32F2N6O3 and a molecular weight of 562.62 g/mol. Its IUPAC name is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID44514464
Molecular FormulaC30H32F2N6O3
Molecular Weight562.62 g/mol
Exact Mass562.25
IUPAC Name8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)C(C)(C)C4)cn3)c3nccnc23)c1F
InChIInChI=1S/C30H32F2N6O3/c1-30(2)17-38(13-12-37(30)3)16-18-6-9-23(35-15-18)36-29(39)20-8-7-19(27-28(20)34-11-10-33-27)24-25(31)21(40-4)14-22(41-5)26(24)32/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,35,36,39)
InChIKeyPSUJAHFUPIBHJH-UHFFFAOYSA-N
XLogP4.77
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 44514464) is 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)C(C)(C)C4)cn3)c3nccnc23)c1F.
What is the InChIKey of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is PSUJAHFUPIBHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N6O3/c1-30(2)17-38(13-12-37(30)3)16-18-6-9-23(35-15-18)36-29(39)20-8-7-19(27-28(20)34-11-10-33-27)24-25(31)21(40-4)14-22(41-5)26(24)32/h6-11,14-15H,12-13,16-17H2,1-5H3,(H,35,36,39).
What are the key properties of 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 562.62 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[5-[(3,3,4-trimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 44514464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).